1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione

C23H25N3O4 — CID 108531592

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
SMILESCC1Cc2ccccc2N1C(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25N3O4/c1-16-12-18-4-2-3-5-19(18)26(16)23(28)22(27)25-10-8-24(9-11-25)14-17-6-7-20-21(13-17)30-15-29-20/h2-7,13,16H,8-12,14-15H2,1H3
InChIKeyJQVWPNPGTFXTQB-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.04
Rot. Bonds2

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione (PubChem CID 108531592) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
PubChem CID108531592
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione
SMILESCC1Cc2ccccc2N1C(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H25N3O4/c1-16-12-18-4-2-3-5-19(18)26(16)23(28)22(27)25-10-8-24(9-11-25)14-17-6-7-20-21(13-17)30-15-29-20/h2-7,13,16H,8-12,14-15H2,1H3
InChIKeyJQVWPNPGTFXTQB-UHFFFAOYSA-N
XLogP2.04
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-5-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109258313
(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2-methoxyphenyl)-2-phenylprop-2-en-1-one
CID 1481439
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 1072399
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
(1S,6S)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1149445
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108986160
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-ethylpiperidin-1-yl)ethane-1,2-dione
CID 108523594
2-(1,3-benzodioxol-5-yloxy)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 3878142
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenylsulfanylethanone
CID 4807041
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 1076416

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione (CID 108531592) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione is CC1Cc2ccccc2N1C(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione?
The InChIKey is JQVWPNPGTFXTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16-12-18-4-2-3-5-19(18)26(16)23(28)22(27)25-10-8-24(9-11-25)14-17-6-7-20-21(13-17)30-15-29-20/h2-7,13,16H,8-12,14-15H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione has a molecular weight of 407.47 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methyl-2,3-dihydroindol-1-yl)ethane-1,2-dione is sourced from PubChem (CID 108531592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).